(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one

C10H8F5NO2 — CID 162651169

IUPAC(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one
SMILESCn1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H8F5NO2/c1-16-3-2-6(5-16)7(17)4-8(18)9(11,12)10(13,14)15/h2-5,17H,1H3/b7-4-
InChIKeyVFVQGLWIARGXGW-DAXSKMNVSA-N
MW269.17 g/mol
LogP2.69
Rot. Bonds3

About (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one

(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one (PubChem CID 162651169) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one
PubChem CID162651169
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one
SMILESCn1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C10H8F5NO2/c1-16-3-2-6(5-16)7(17)4-8(18)9(11,12)10(13,14)15/h2-5,17H,1H3/b7-4-
InChIKeyVFVQGLWIARGXGW-DAXSKMNVSA-N
XLogP2.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one?
The IUPAC name of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one (CID 162651169) is (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one is Cn1ccc(/C(O)=C/C(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one?
The InChIKey is VFVQGLWIARGXGW-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H8F5NO2/c1-16-3-2-6(5-16)7(17)4-8(18)9(11,12)10(13,14)15/h2-5,17H,1H3/b7-4-.
What are the key properties of (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one?
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one has a molecular weight of 269.17 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(1-methylpyrrol-3-yl)pent-1-en-3-one is sourced from PubChem (CID 162651169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).